Abstract
Defects are inevitable most of the times either at the synthesis, handling or processing stage of graphene, causes significant deviation of properties. The present work discusses the influence of vacancy defects on the quantum capacitance as well as thermodynamic stability of graphene, and the nitrogen doping pattern needs to be followed to attain a trade-off between these two. Density Functional Theory (DFT) calculations have been performed to analyze various vacancy defects and different possible nitrogen doping patterns at the vacancy site of graphene, with an implication for supercapacitor electrodes. The results signify that vacancy defect improves the quantum capacitance of graphene at the cost of thermodynamic stability, while the nitrogen functionalization at the vacancy improves thermodynamic stability and quantum capacitance both. It has been observed that functionalizing all the dangling carbons at the defect site with nitrogen is the key to attain high thermodynamic stability as well as quantum capacitance. Furthermore, the results signify the suitability of these functionalized graphenes for anode electrode of high energy density asymmetric supercapacitors.
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Acknowledgements
The authors would like to thank Atal Bihari Vajpayee—Indian Institute of Information Technology and Management, Gwalior for providing the infrastructural support for carrying out this research work. They would also like to thank Prof. De-en Jiang and Cheng Zhan of University of California, Riverside, and Brandon C. Wood of Lawrence Livermore National Laboratory, Livermore for the valuable scientific discussions.
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Srivastava, A., SanthiBhushan, B. Trade-off between quantum capacitance and thermodynamic stability of defected graphene: an implication for supercapacitor electrodes. Appl Nanosci 8, 637–644 (2018). https://doi.org/10.1007/s13204-018-0643-x
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DOI: https://doi.org/10.1007/s13204-018-0643-x